[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate

C40H66FN5O5Si — CID 168782792

IUPAC[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
SMILESC#C[C@]1(COC(=O)C(CCC)CCC)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H66FN5O5Si/c1-10-14-15-16-17-18-19-20-21-22-23-26-32(47)43-35-34-36(45-38(41)44-35)46(29-42-34)33-27-31(51-52(8,9)39(5,6)7)40(13-4,50-33)28-49-37(48)30(24-11-2)25-12-3/h4,29-31,33H,10-12,14-28H2,1-3,5-9H3,(H,43,44,45,47)/t31-,33+,40+/m0/s1
InChIKeyIOIFYTWGUVDYKI-KEJQJTBPSA-N
MW744.08 g/mol
LogP10.05
Rot. Bonds23

About [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 168782792) has the molecular formula C40H66FN5O5Si and a molecular weight of 744.08 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
PubChem CID168782792
Molecular FormulaC40H66FN5O5Si
Molecular Weight744.08 g/mol
Exact Mass743.48
IUPAC Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
SMILESC#C[C@]1(COC(=O)C(CCC)CCC)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H66FN5O5Si/c1-10-14-15-16-17-18-19-20-21-22-23-26-32(47)43-35-34-36(45-38(41)44-35)46(29-42-34)33-27-31(51-52(8,9)39(5,6)7)40(13-4,50-33)28-49-37(48)30(24-11-2)25-12-3/h4,29-31,33H,10-12,14-28H2,1-3,5-9H3,(H,43,44,45,47)/t31-,33+,40+/m0/s1
InChIKeyIOIFYTWGUVDYKI-KEJQJTBPSA-N
XLogP10.05
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.08
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate (CID 168782792) is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate is C#C[C@]1(COC(=O)C(CCC)CCC)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is IOIFYTWGUVDYKI-KEJQJTBPSA-N. The full InChI is InChI=1S/C40H66FN5O5Si/c1-10-14-15-16-17-18-19-20-21-22-23-26-32(47)43-35-34-36(45-38(41)44-35)46(29-42-34)33-27-31(51-52(8,9)39(5,6)7)40(13-4,50-33)28-49-37(48)30(24-11-2)25-12-3/h4,29-31,33H,10-12,14-28H2,1-3,5-9H3,(H,43,44,45,47)/t31-,33+,40+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate?
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 744.08 g/mol, XLogP of 10.05, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 168782792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).